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· publication by Schrödinger author
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
J. Med. Chem., 2020, 63(6), 3004–3027View
Small Molecule Drug Discovery
·OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Roos, K.; Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Friesner, R.A.; Harder, E.D.
J. Chem. Theory Comput., 2019, 1863–1874View
Small Molecule Drug Discovery
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882View
Materials Science
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
Pérez-Benito, L.; Keränen, H.; van Vlijmen, H.; Tresadern, G.
Nature, Scientific Reports, 2018, 8 (4883), doi:10.1038/s41598-018-23039-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
·Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Keränen, H.; Pérez-Benit, L.; Ciordia, M.; Delgado, F.; Steinbrecher, T.B.; Oehlrich, D.; van Vlijmen, H.; Trabanco, A.A.; Tresadern, G.
J. Chem. Theory Comput., 2017, 13, 1439-1453View
Small Molecule Drug Discovery
·Advancing Drug Discovery through Enhanced Free Energy Calculations
Abel, R.; Wang, L.; Harder, E.D.; Berne, B.J.; Friesner, R.A.
Acc. Chem. Res., 2017, 50, 1625-1632View
Small Molecule Drug Discovery
·Multifaceted Peptide Assisted One-Pot Synthesis of Gold Nanoparticles for Plectin-1 Targeted Gemcitabine Delivery in Pancreatic Cancer
Krishnendu, P.; Al-suraih, F.; Gonzalez-Rodriguez, G.; Dutta, S.K.; Wang, E.; Kwak, H.S.; Caulfield, T.R.; Coffer, J.L.; Bhattacharya, S.
Nanoscale, 2017, 9, 15622-15634View
Materials Science
·A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution
Shelley, M.Y.; Selvan, M.E.; Zhao, J.; Babin, V.; Liao, C.; Li, J.; Shelley, J.C
J. Chem. Theory Comput., 2017, 13 (8), 3881–3897View
Biologics Drug Discovery
·Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
Cappel, D.; Sherman, W.; Beuming, T.
Curr Top Med Chem., 2017, 17 (23), 2586-2598View
Small Molecule Drug Discovery
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, B.D.; James, N.C.; Gobbi, A.
J. Chem. Inf. Model., 2017, 57 (6), 1265–1275View